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Home Other Building Blocks 4-phenyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

4-phenyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

CAS No.:
790263-64-8
Catalog Number:
AG019JGF
Molecular Formula:
C13H16N4S
Molecular Weight:
260.3579
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Product Description
Catalog Number:
AG019JGF
Chemical Name:
4-phenyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CAS Number:
790263-64-8
Molecular Formula:
C13H16N4S
Molecular Weight:
260.3579
MDL Number:
MFCD06357409
IUPAC Name:
4-phenyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C13H16N4S/c18-13-15-14-12(10-16-8-4-5-9-16)17(13)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,18)
InChI Key:
ADJLAQQNOXHNAR-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1c1ccccc1)CN1CCCC1
Properties
Complexity:
343  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.11g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
260.359g/mol
Monoisotopic Mass:
260.11g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
63A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties